(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate

C23H30N4O8 — CID 11670373

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H30N4O8/c1-3-14(2)20(26-23(33)34-13-15-7-5-4-6-8-15)21(31)25-16(9-10-17(24)28)22(32)35-27-18(29)11-12-19(27)30/h4-8,14,16,20H,3,9-13H2,1-2H3,(H2,24,28)(H,25,31)(H,26,33)/t14-,16-,20-/m0/s1
InChIKeyHFQLLTDLBBQRCU-UVFQYZLESA-N
MW490.51 g/mol
LogP0.69
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate (PubChem CID 11670373) has the molecular formula C23H30N4O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
PubChem CID11670373
Molecular FormulaC23H30N4O8
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H30N4O8/c1-3-14(2)20(26-23(33)34-13-15-7-5-4-6-8-15)21(31)25-16(9-10-17(24)28)22(32)35-27-18(29)11-12-19(27)30/h4-8,14,16,20H,3,9-13H2,1-2H3,(H2,24,28)(H,25,31)(H,26,33)/t14-,16-,20-/m0/s1
InChIKeyHFQLLTDLBBQRCU-UVFQYZLESA-N
XLogP0.69
TPSA174.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate (CID 11670373) is (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
The InChIKey is HFQLLTDLBBQRCU-UVFQYZLESA-N. The full InChI is InChI=1S/C23H30N4O8/c1-3-14(2)20(26-23(33)34-13-15-7-5-4-6-8-15)21(31)25-16(9-10-17(24)28)22(32)35-27-18(29)11-12-19(27)30/h4-8,14,16,20H,3,9-13H2,1-2H3,(H2,24,28)(H,25,31)(H,26,33)/t14-,16-,20-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate has a molecular weight of 490.51 g/mol, XLogP of 0.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 11670373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).